ethyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]acetate

C13H16ClNO3 — CID 66391222

IUPACethyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]acetate
SMILESCCOC(=O)CNCC1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C13H16ClNO3/c1-2-17-13(16)8-15-7-11-6-9-5-10(14)3-4-12(9)18-11/h3-5,11,15H,2,6-8H2,1H3
InChIKeyNJMZPZIGYVVAJQ-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.80
Rot. Bonds5

About ethyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]acetate

ethyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]acetate (PubChem CID 66391222) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is ethyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]acetate
PubChem CID66391222
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Nameethyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]acetate
SMILESCCOC(=O)CNCC1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C13H16ClNO3/c1-2-17-13(16)8-15-7-11-6-9-5-10(14)3-4-12(9)18-11/h3-5,11,15H,2,6-8H2,1H3
InChIKeyNJMZPZIGYVVAJQ-UHFFFAOYSA-N
XLogP1.80
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]acetate
CID 66362773
3-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]pentan-3-ol
CID 66393011
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2-methylpropanoic acid
CID 66361597
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]methanamine
CID 66393777
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[(4-chlorophenyl)methyl]methanamine
CID 66391607
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-propoxypropan-1-amine
CID 82943812
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methylbutanoic acid
CID 66361012
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpropan-1-amine
CID 113466476
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 66391246
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid
CID 66359860
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,4-dimethylaniline
CID 66391403
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylaniline
CID 66393539

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]acetate?
The IUPAC name of ethyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]acetate (CID 66391222) is ethyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]acetate.
What is the SMILES notation for ethyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]acetate?
The canonical SMILES for ethyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]acetate is CCOC(=O)CNCC1Cc2cc(Cl)ccc2O1.
What is the InChIKey of ethyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]acetate?
The InChIKey is NJMZPZIGYVVAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-2-17-13(16)8-15-7-11-6-9-5-10(14)3-4-12(9)18-11/h3-5,11,15H,2,6-8H2,1H3.
What are the key properties of ethyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]acetate?
ethyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]acetate has a molecular weight of 269.73 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]acetate is sourced from PubChem (CID 66391222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).